3-methoxycarbonyl-5-(1,3-oxazol-2-yl)benzoic acid

C12H9NO5 — CID 21085836

IUPAC3-methoxycarbonyl-5-(1,3-oxazol-2-yl)benzoic acid
SMILESCOC(=O)c1cc(C(=O)O)cc(-c2ncco2)c1
InChIInChI=1S/C12H9NO5/c1-17-12(16)9-5-7(10-13-2-3-18-10)4-8(6-9)11(14)15/h2-6H,1H3,(H,14,15)
InChIKeyJJYYEDWLKPPUOC-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.83
Rot. Bonds3

About 3-methoxycarbonyl-5-(1,3-oxazol-2-yl)benzoic acid

3-methoxycarbonyl-5-(1,3-oxazol-2-yl)benzoic acid (PubChem CID 21085836) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is 3-methoxycarbonyl-5-(1,3-oxazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-5-(1,3-oxazol-2-yl)benzoic acid
PubChem CID21085836
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Name3-methoxycarbonyl-5-(1,3-oxazol-2-yl)benzoic acid
SMILESCOC(=O)c1cc(C(=O)O)cc(-c2ncco2)c1
InChIInChI=1S/C12H9NO5/c1-17-12(16)9-5-7(10-13-2-3-18-10)4-8(6-9)11(14)15/h2-6H,1H3,(H,14,15)
InChIKeyJJYYEDWLKPPUOC-UHFFFAOYSA-N
XLogP1.83
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methoxycarbonyl-5-(1,3-oxazol-2-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-5-(1,3-oxazol-2-yl)benzoic acid?
The IUPAC name of 3-methoxycarbonyl-5-(1,3-oxazol-2-yl)benzoic acid (CID 21085836) is 3-methoxycarbonyl-5-(1,3-oxazol-2-yl)benzoic acid.
What is the SMILES notation for 3-methoxycarbonyl-5-(1,3-oxazol-2-yl)benzoic acid?
The canonical SMILES for 3-methoxycarbonyl-5-(1,3-oxazol-2-yl)benzoic acid is COC(=O)c1cc(C(=O)O)cc(-c2ncco2)c1.
What is the InChIKey of 3-methoxycarbonyl-5-(1,3-oxazol-2-yl)benzoic acid?
The InChIKey is JJYYEDWLKPPUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c1-17-12(16)9-5-7(10-13-2-3-18-10)4-8(6-9)11(14)15/h2-6H,1H3,(H,14,15).
What are the key properties of 3-methoxycarbonyl-5-(1,3-oxazol-2-yl)benzoic acid?
3-methoxycarbonyl-5-(1,3-oxazol-2-yl)benzoic acid has a molecular weight of 247.21 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-5-(1,3-oxazol-2-yl)benzoic acid is sourced from PubChem (CID 21085836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).